PubChemLite - Schembl6442613 (C34H35N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=C3C(=O)N4CCN(CC4)CC5=CC=CC=C5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C34H35N5O4/c1-24-22-38(32(41)26-11-6-3-7-12-26)19-20-39(24)34(43)31(40)29-21-35-30-27(29)13-8-14-28(30)33(42)37-17-15-36(16-18-37)23-25-9-4-2-5-10-25/h2-14,21,24,35H,15-20,22-23H2,1H3/t24-/m1/s1

InChIKey

DCWCHWOKIILHIM-XMMPIXPASA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-benzylpiperazine-1-carbonyl)-1H-indol-3-yl]ethane-1,2-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	578.27618	236.7
[M+Na]+	600.25812	236.4
[M-H]-	576.26162	243.4
[M+NH4]+	595.30272	232.6
[M+K]+	616.23206	228.7
[M+H-H2O]+	560.26616	221.3
[M+HCOO]-	622.26710	239.7
[M+CH3COO]-	636.28275	238.0
[M+Na-2H]-	598.24357	229.0
[M]+	577.26835	229.2
[M]-	577.26945	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.27618

236.7

[M+Na]+

600.25812

236.4

[M-H]-

576.26162

243.4

[M+NH4]+

595.30272

232.6

[M+K]+

616.23206

228.7

[M+H-H2O]+

560.26616

221.3

[M+HCOO]-

622.26710

239.7

[M+CH3COO]-

636.28275

238.0

[M+Na-2H]-

598.24357

229.0

[M]+

577.26835

229.2

[M]-

577.26945

229.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6442613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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